Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Conda installation problems #1061

Closed tonigi closed 1 year ago

tonigi commented 1 year ago

I keep having troubles (ie., can't install) installing htmd.

Plain "conda" (as directed in the instructions) gives

    requests.exceptions.HTTPError: 404 Client Error: Not Found for url: https://conda.anaconda.org/t/<TOKEN>/acellera/linux-64/current_repodata.json

Using mamba works up to 2.2.8, but if i request 2.3.0 with python 3.10 I get

Could not solve for environment specs
The following packages are incompatible
└─ htmd 2.3.0**  is installable with the potential options
   ├─ htmd 2.3.0 would require
   │  └─ htmd-deps 2.3.0  with the potential options
   │     ├─ htmd-deps 2.3.0 would require
   │     │  └─ acemd >=3.7.1  with the potential options
   │     │     ├─ acemd 3.7.1 would require
   │     │     │  └─ yaml-cpp >=0.6.3,<0.7.0a0 , which can be installed;
   │     │     ├─ acemd 3.7.1 would require
   │     │     │  └─ python >=3.8,<3.9.0a0 , which can be installed;
   │     │     └─ acemd 3.7.1 would require
   │     │        └─ python >=3.9,<3.10.0a0 , which can be installed;
   │     ├─ htmd-deps 2.3.0 would require
   │     │  └─ python >=3.8,<3.9.0a0 , which can be installed;
   │     └─ htmd-deps 2.3.0 would require
   │        └─ python >=3.9,<3.10.0a0 , which can be installed;
   ├─ htmd 2.3.0 would require
   │  └─ python >=3.9,<3.10.0a0 , which can be installed;
   └─ htmd 2.3.0 would require
      └─ python >=3.8,<3.9.0a0 , which can be installed.

and with python 3.9 i get

Could not solve for environment specs
The following packages are incompatible
├─ htmd 2.3.0**  is installable with the potential options
│  ├─ htmd 2.3.0 would require
│  │  ├─ python >=3.8,<3.9.0a0 , which can be installed;
│  │  └─ python_abi 3.8.* *_cp38, which can be installed;
│  ├─ htmd 2.3.0 would require
│  │  ├─ python >=3.10,<3.11.0a0 , which can be installed;
│  │  └─ python_abi 3.10.* *_cp310, which can be installed;
│  └─ htmd 2.3.0 would require
│     ├─ htmd-deps 2.3.0  with the potential options
│     │  ├─ htmd-deps 2.3.0 would require
│     │  │  └─ acemd >=3.7.1  with the potential options
│     │  │     ├─ acemd 3.7.1 would require
│     │  │     │  └─ yaml-cpp >=0.6.3,<0.7.0a0 , which can be installed;
│     │  │     ├─ acemd 3.7.1 would require
│     │  │     │  ├─ python >=3.8,<3.9.0a0 , which can be installed;
│     │  │     │  └─ python_abi 3.8.* *_cp38, which can be installed;
│     │  │     └─ acemd 3.7.1 would require
│     │  │        ├─ python >=3.10,<3.11.0a0 , which can be installed;
│     │  │        └─ python_abi 3.10.* *_cp310, which can be installed;
│     │  ├─ htmd-deps 2.3.0 would require
│     │  │  ├─ python >=3.10,<3.11.0a0 , which can be installed;
│     │  │  └─ python_abi 3.10.* *_cp310, which can be installed;
│     │  └─ htmd-deps 2.3.0 would require
│     │     ├─ python >=3.8,<3.9.0a0 , which can be installed;
│     │     └─ python_abi 3.8.* *_cp38, which can be installed;
│     └─ python >=3.9,<3.10.0a0 , which conflicts with any installable versions previously reported;
└─ python 3.9**  is uninstallable because it conflicts with any installable versions previously reported.
stefdoerr commented 1 year ago

What is the command you used?

tonigi commented 1 year ago

In the first case, conda create -n htmd htmd acemd3 python=3.10 -c acellera -c conda-forge. This gives the "404" error. I tried to workaround with:

conda create -n htmd -c conda-forge python=3.10 mamba
conda activate htmd
mamba install -c acellera -c conda-forge htmd

and it tried to downgrade conda by years. Then i tried

mamba install -c acellera -c conda-forge htmd 'conda>5'

which installed 2.2.8. Trying to force

mamba install -c acellera -c conda-forge htmd=2.3.0

gave the errors reported.

stefdoerr commented 1 year ago
conda create -n test
conda activate test
conda install mamba python=3.10 -c conda-forge
mamba install htmd -c acellera -c conda-forge

This worked for me (which is the official installation instructions) Keep in mind the acemd3 package is deprecated. It's again acemd now

tonigi commented 1 year ago

If it works starting off a clean miniconda, then the problem must be on my side (I still can't figure it out). Closing.